CID 135624512

Desmethylclotiazepam

Structural Information

Molecular Formula

C₁₅H₁₃ClN₂OS

SMILES

CCC1=CC2=C(S1)NC(=O)CN=C2C3=CC=CC=C3Cl

InChI

InChI=1S/C15H13ClN2OS/c1-2-9-7-11-14(10-5-3-4-6-12(10)16)17-8-13(19)18-15(11)20-9/h3-7H,2,8H2,1H3,(H,18,19)

InChIKey

NDWDXZCLEWQSMO-UHFFFAOYSA-N

Compound name

5-(2-chlorophenyl)-7-ethyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 11
Patents: 304.0437 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	305.050976	168.2
[M+Na]+	327.032918	178.2
[M-H]-	303.036424	173.6
[M+NH4]+	322.077523	183.8
[M+K]+	343.006858	175.3
[M+H-H2O]+	287.040960	161.1
[M+HCOO]-	349.041901	178.1
[M+CH3COO]-	363.057551	179.1
[M+Na-2H]-	325.018366	167.9
[M]+	304.04315142	168.2
[M]-	304.04424858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe